Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Brc1ccc2c(c1)CCC(CN1CCCC1)N2
InChiKey
QQJHSDDFFASXDO-UHFFFAOYSA-N
Route Signature
71bfe5be68fa67c72bf04f8cece90a73503f9d7923d81f72932dac5fe9bc438c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_da40600a3dbfcd230fafa30f",
"signature": "71bfe5be68fa67c72bf04f8cece90a73503f9d7923d81f72932dac5fe9bc438c",
"contentHash": "edff3fd6bb0f6ac585ea9a0d15c7e35164f6f86129165c31f1e6eefaa7835e78",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_820853c713e197e5a2977eda",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07725",
"moleculeId": "sa_9e8ed30361f5685d6f6812bb",
"smiles": "Brc1ccc2c(c1)CCC(CN1CCCC1)N2",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9e8ed30361f5685d6f6812bb",
"inchikey": "QQJHSDDFFASXDO-UHFFFAOYSA-N",
"smiles": "Brc1ccc2c(c1)CCC(CN1CCCC1)N2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8430",
"routeId": "sa_da40600a3dbfcd230fafa30f",
"moleculeId": "sa_9e8ed30361f5685d6f6812bb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9e8ed30361f5685d6f6812bb",
"inchikey": "QQJHSDDFFASXDO-UHFFFAOYSA-N",
"smiles": "Brc1ccc2c(c1)CCC(CN1CCCC1)N2"
},
"smiles": "Brc1ccc2c(c1)CCC(CN1CCCC1)N2",
"reactionStepId": "sa_fd3eceb992e052f9e29c428a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090069282A1;1341;677677\",\"rsmi\":\"[Br:1][c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3)[cH:14][cH:15][c:16]2[cH:17]1>CC(=O)O.[Na+].O>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:16]([cH:17]1)[CH2:15][CH2:14][CH:7]([CH2:8][N:9]1[CH2:10][CH2:11][CH2:12][CH2:13]1)[NH:6]2\"},\"mapped_reaction_smiles\":\"[Br:1][c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3)[cH:14][cH:15][c:16]2[cH:17]1>CC(=O)O.[Na+].O>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:16]([cH:17]1)[CH2:15][CH2:14][CH:7]([CH2:8][N:9]1[CH2:10][CH2:11][CH2:12][CH2:13]1)[NH:6]2\"}",
"reactionStep": {
"id": "sa_fd3eceb992e052f9e29c428a",
"reactionHash": "e538c54678e567c8acb96a9ddc34b37c77854cec1de95f8dd45d077ad40ae086"
},
"children": [
{
"id": "8431",
"routeId": "sa_da40600a3dbfcd230fafa30f",
"moleculeId": "sa_ba1a0a5d36bcdf6ff072fe49",
"parentId": "8430",
"isLeaf": false,
"molecule": {
"id": "sa_ba1a0a5d36bcdf6ff072fe49",
"inchikey": "PNPMULYBJGKOLN-UHFFFAOYSA-N",
"smiles": "Brc1ccc2nc(CN3CCCC3)ccc2c1"
},
"smiles": "Brc1ccc2nc(CN3CCCC3)ccc2c1",
"reactionStepId": "sa_fa1fa9506870d4504104864f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090069282A1;1325;677675\",\"rsmi\":\"Br[CH2:8][c:7]1[n:6][c:5]2[cH:4][cH:3][c:2]([Br:1])[cH:17][c:16]2[cH:15][cH:14]1.[NH:9]1[CH2:10][CH2:11][CH2:12][CH2:13]1>CC#N.O=C(O)O.[K+].[K+]>[Br:1][c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3)[cH:14][cH:15][c:16]2[cH:17]1\"},\"mapped_reaction_smiles\":\"Br[CH2:8][c:7]1[n:6][c:5]2[cH:4][cH:3][c:2]([Br:1])[cH:17][c:16]2[cH:15][cH:14]1.[NH:9]1[CH2:10][CH2:11][CH2:12][CH2:13]1>CC#N.O=C(O)O.[K+].[K+]>[Br:1][c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3)[cH:14][cH:15][c:16]2[cH:17]1\"}",
"reactionStep": {
"id": "sa_fa1fa9506870d4504104864f",
"reactionHash": "4a03b7cb2d464fffadc9b63dedb43375a3f51945f037803494021f54fdf8e377"
},
"children": [
{
"id": "8432",
"routeId": "sa_da40600a3dbfcd230fafa30f",
"moleculeId": "sa_84b42e7887b02ef2f1f6bb9c",
"parentId": "8431",
"isLeaf": false,
"molecule": {
"id": "sa_84b42e7887b02ef2f1f6bb9c",
"inchikey": "FQOXBKKVJJQTEW-UHFFFAOYSA-N",
"smiles": "BrCc1ccc2cc(Br)ccc2n1"
},
"smiles": "BrCc1ccc2cc(Br)ccc2n1",
"reactionStepId": "sa_ad83f4ffba96d14901f7408e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090069282A1;1320;677674\",\"rsmi\":\"O=C1CCC(=O)N1[Br:1].[CH3:2][c:3]1[n:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][c:11]2[cH:12][cH:13]1>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[Br:1][CH2:2][c:3]1[n:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][c:11]2[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:1].[CH3:2][c:3]1[n:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][c:11]2[cH:12][cH:13]1>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[Br:1][CH2:2][c:3]1[n:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][c:11]2[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_ad83f4ffba96d14901f7408e",
"reactionHash": "43d6a7a8180ffe7fb4643d01d8a8c70043cd5f88d1da23565618668c5f65bfcd"
},
"children": [
{
"id": "8433",
"routeId": "sa_da40600a3dbfcd230fafa30f",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "8432",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8434",
"routeId": "sa_da40600a3dbfcd230fafa30f",
"moleculeId": "sa_906df9b9627c00c945c04167",
"parentId": "8432",
"isLeaf": true,
"molecule": {
"id": "sa_906df9b9627c00c945c04167",
"inchikey": "SQRYQSKJZVQJAY-UHFFFAOYSA-N",
"smiles": "Cc1ccc2cc(Br)ccc2n1"
},
"smiles": "Cc1ccc2cc(Br)ccc2n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8435",
"routeId": "sa_da40600a3dbfcd230fafa30f",
"moleculeId": "sa_62377f86fd21f04e8ff496ef",
"parentId": "8431",
"isLeaf": true,
"molecule": {
"id": "sa_62377f86fd21f04e8ff496ef",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"smiles": "C1CCNC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}